(7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C30H31N3O2S — CID 92724851

About (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724851) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92724851
• Molecular Formula: C30H31N3O2S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.21
• IUPAC Name: (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CCc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C30H31N3O2S/c1-3-20-10-4-6-14-25(20)31-30(34)33-19-24-23-13-5-7-16-27(23)36-29(24)32-17-9-15-26(32)28(33)21-11-8-12-22(18-21)35-2/h4,6,8-12,14-15,17-18,28H,3,5,7,13,16,19H2,1-2H3,(H,31,34)/t28-/m0/s1
• InChIKey: VXTWMWKBOVZTCJ-NDEPHWFRSA-N
• XLogP: 7.13
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724851) is (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CCc1ccccc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is VXTWMWKBOVZTCJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-3-20-10-4-6-14-25(20)31-30(34)33-19-24-23-13-5-7-16-27(23)36-29(24)32-17-9-15-26(32)28(33)21-11-8-12-22(18-21)35-2/h4,6,8-12,14-15,17-18,28H,3,5,7,13,16,19H2,1-2H3,(H,31,34)/t28-/m0/s1.

What are the key properties of (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-ethylphenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92724851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).